Mrv1572010211517332D          

 25 27  0  0  0  0            999 V2000
    0.7867   -1.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741   -1.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741   -2.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   -2.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763   -2.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634   -3.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763   -3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   -3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741   -3.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741   -4.7398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399   -3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   -3.9199    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399   -2.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -1.0278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383    1.4488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383    2.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508    2.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634    3.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634    4.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06480

> <DATABASE_NAME>
drugbank

> <SMILES>
COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23)

> <INCHI_KEY>
ZPMNHBXQOOVQJL-UHFFFAOYSA-N

> <FORMULA>
C18H26ClN3O3

> <MOLECULAR_WEIGHT>
367.87

> <EXACT_MASS>
367.1662694

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.08362140286042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
0.7446884966666674

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.506718370136216

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.644509322618454

> <JCHEM_PKA_STRONGEST_BASIC>
8.979797321898948

> <JCHEM_POLAR_SURFACE_AREA>
76.82

> <JCHEM_REFRACTIVITY>
100.67109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prucalopride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06480

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Prucalopride

> <SYNONYMS>
Prucaloprida; Prucalopride

> <PRODUCTS>
Apo-prucalopride; Jamp Prucalopride; Motegrity; PMS-prucalopride; Resolor; Resotran

> <INTERNATIONAL_BRANDS>
Resolor

> <SALTS>
Prucalopride hydrochloride; Prucalopride succinate

$$$$